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CAS 205880-74-6 2-(4-CHLORO-3-FLUOROPHENYL)ACETALDEHYDE molecular structure lightbox
CAS RN: 205880-74-6

2-(4-CHLORO-3-FLUOROPHENYL)ACETALDEHYDE

  • Product code: SSC-096978
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 205880-74-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

205880-74-6 / 2-(4-chloro-3-fluorophenyl)acetaldehyde

Standard CAS: 205880-74-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205880-74-6
Multi CAS
No
Molecular Formula
C8H6ClFO
Molecular Weight
172.580000
Exact Mass
172.009121
SMILES
C1=CC(=C(C=C1CC=O)F)Cl
InChI
InChI=1S/C8H6ClFO/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,4-5H,3H2
InChIKey
VMVLFQIBMRPIGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
41.18
TPSA
17.07

LogP / Solubility

WLOGP
2.22
MLOGP
1.95
XLogP3
2
Consensus LogP
2.06
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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